Ligand profile

ZINC28766051

Virtual-screening candidate from ZINC.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₂₇H₂₆N₂O₃
Tanimoto 1.00
Mol. weight 426.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC28766051
UniProt (similar protein)
P00352
Tanimoto
1.000
Target protein
KP13_01311

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 426.52 Da
LogP (Crippen) 4.60
H-bond donors 0
H-bond acceptors 5
TPSA 43.70 Ų
Rotatable bonds 4
Aromatic rings 4 / 6
Heavy atoms 32
Fraction sp³ C 0.30
Formula C₂₇H₂₆N₂O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 43.7
  • −1 ≤ LogP ≤ 5 4.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 426.5
  • LogP ≤ 5 4.60
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 43.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@@H](CN1CCOCC1)CO3
InChI 
InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m0/s1
InChIKey 
HQVHOQAKMCMIIM-FQEVSTJZSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
WI5
Homolog
P00352

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01311.

PDB 11

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)